[(1S)-1-[(5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate

C26H44O3 — CID 22804265

About [(1S)-1-[(5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate

[(1S)-1-[(5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate (PubChem CID 22804265) has the molecular formula C26H44O3 and a molecular weight of 404.64 g/mol. Its IUPAC name is [(1S)-1-[(5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(1S)-1-[(5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate
• PubChem CID: 22804265
• Molecular Formula: C26H44O3
• Molecular Weight: 404.64 g/mol
• Exact Mass: 404.33
• IUPAC Name: [(1S)-1-[(5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate
• SMILES: C[C@H](OC(=O)C(C)(C)C)[C@H]1CC[C@]2(O)[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C26H44O3/c1-17(29-22(27)23(2,3)4)19-13-16-26(28)21-11-10-18-9-7-8-14-24(18,5)20(21)12-15-25(19,26)6/h17-21,28H,7-16H2,1-6H3/t17-,18+,19+,20-,21+,24-,25+,26-/m0/s1
• InChIKey: DSMFJRGDAMZWPW-XEJDITQDSA-N
• XLogP: 6.13
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.64
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate?

The IUPAC name of [(1S)-1-[(5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate (CID 22804265) is [(1S)-1-[(5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(1S)-1-[(5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate?

The canonical SMILES for [(1S)-1-[(5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate is C[C@H](OC(=O)C(C)(C)C)[C@H]1CC[C@]2(O)[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(1S)-1-[(5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate?

The InChIKey is DSMFJRGDAMZWPW-XEJDITQDSA-N. The full InChI is InChI=1S/C26H44O3/c1-17(29-22(27)23(2,3)4)19-13-16-26(28)21-11-10-18-9-7-8-14-24(18,5)20(21)12-15-25(19,26)6/h17-21,28H,7-16H2,1-6H3/t17-,18+,19+,20-,21+,24-,25+,26-/m0/s1.

What are the key properties of [(1S)-1-[(5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate?

[(1S)-1-[(5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate has a molecular weight of 404.64 g/mol, XLogP of 6.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[(5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 22804265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).